CID 29477

H.c. 9013

Structural Information

Molecular Formula
C34H52N5O4P
SMILES
CC[N+](CC)(CCCNP(=O)(NCCC[N+](CC)(CC)CC1=CC=CC=C1)OC2=CC=C(C=C2)[N+](=O)[O-])CC3=CC=CC=C3
InChI
InChI=1S/C34H52N5O4P/c1-5-38(6-2,29-31-17-11-9-12-18-31)27-15-25-35-44(42,43-34-23-21-33(22-24-34)37(40)41)36-26-16-28-39(7-3,8-4)30-32-19-13-10-14-20-32/h9-14,17-24H,5-8,15-16,25-30H2,1-4H3,(H2,35,36,42)/q+2
InChIKey
ARSPJQHHIRDRQQ-UHFFFAOYSA-N
Compound name
benzyl-[3-[[[3-[benzyl(diethyl)azaniumyl]propylamino]-(4-nitrophenoxy)phosphoryl]amino]propyl]-diethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

625.3757 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 626.38298 249.4
[M+Na]+ 648.36492 284.4
[M-H]- 624.36842 276.5
[M+NH4]+ 643.40952 276.8
[M+K]+ 664.33886 225.2
[M+H-H2O]+ 608.37296 243.4
[M+HCOO]- 670.37390 300.9
[M+CH3COO]- 684.38955 259.5
[M+Na-2H]- 646.35037 261.2
[M]+ 625.37515 260.3
[M]- 625.37625 260.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.